Structure of PDB 1mmw Chain A Binding Site BS04

Receptor Information
>1mmw Chain A (length=407) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
Ligand information
Ligand IDVIO
InChIInChI=1S/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/p+1/t7-/m0/s1
InChIKeyKRILJVOCVSUPMA-ZETCQYMHSA-O
SMILES
SoftwareSMILES
CACTVS 3.341CCCC(=[NH2+])NCCC[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0CCCC(=[NH2+])NCCCC(C(=O)O)N
OpenEye OEToolkits 1.5.0CCCC(=[NH2+])NCCC[C@@H](C(=O)O)N
CACTVS 3.341CCCC(=[NH2+])NCCC[CH](N)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCCN/C(=[NH2+])CCC
FormulaC9 H20 N3 O2
NameN5-(1-IMINO-3-BUTENYL)-L-ORNITHINE
ChEMBL
DrugBankDB03710
ZINC
PDB chain1mmw Chain A Residue 1780 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1mmw Structural characterization and kinetics of nitric-oxide synthase inhibition by novel N5-(iminoalkyl)- and N5-(iminoalkenyl)-ornithines
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q478 P565 V567 F584 Y588 E592 D597
Binding residue
(residue number reindexed from 1)		Q169 P256 V258 F275 Y279 E283 D288
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C106 R109 W278 E283
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
GO:0020037 heme binding
Biological Process
GO:0006809 nitric oxide biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1mmw, PDBe:1mmw, PDBj:1mmw
PDBsum1mmw
PubMed12960153
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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